3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one

C17H27N3O3 — CID 89060511

IUPAC3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one
SMILESCc1[nH]c2c(c1CONCC(O)CN1CCCC1)CCCC2=O
InChIInChI=1S/C17H27N3O3/c1-12-15(14-5-4-6-16(22)17(14)19-12)11-23-18-9-13(21)10-20-7-2-3-8-20/h13,18-19,21H,2-11H2,1H3
InChIKeyZEFMVISWNHGKOP-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.32
Rot. Bonds7

About 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one

3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one (PubChem CID 89060511) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one.

Molecular Properties

Compound Name3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one
PubChem CID89060511
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one
SMILESCc1[nH]c2c(c1CONCC(O)CN1CCCC1)CCCC2=O
InChIInChI=1S/C17H27N3O3/c1-12-15(14-5-4-6-16(22)17(14)19-12)11-23-18-9-13(21)10-20-7-2-3-8-20/h13,18-19,21H,2-11H2,1H3
InChIKeyZEFMVISWNHGKOP-UHFFFAOYSA-N
XLogP1.32
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one?
The IUPAC name of 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one (CID 89060511) is 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one.
What is the SMILES notation for 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one?
The canonical SMILES for 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one is Cc1[nH]c2c(c1CONCC(O)CN1CCCC1)CCCC2=O.
What is the InChIKey of 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one?
The InChIKey is ZEFMVISWNHGKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-15(14-5-4-6-16(22)17(14)19-12)11-23-18-9-13(21)10-20-7-2-3-8-20/h13,18-19,21H,2-11H2,1H3.
What are the key properties of 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one?
3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one has a molecular weight of 321.42 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]oxymethyl]-2-methyl-1,4,5,6-tetrahydroindol-7-one is sourced from PubChem (CID 89060511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).